5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate

C18H23NO6 — CID 68992633

IUPAC5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)C1C2OC(c3ccccc3)OC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO6/c1-18(2,3)25-17(21)19-10-12-14(13(19)15(20)22-4)24-16(23-12)11-8-6-5-7-9-11/h5-9,12-14,16H,10H2,1-4H3
InChIKeyFFRVMBHGPYFJHC-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.26
Rot. Bonds2

About 5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate

5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate (PubChem CID 68992633) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
PubChem CID68992633
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)C1C2OC(c3ccccc3)OC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO6/c1-18(2,3)25-17(21)19-10-12-14(13(19)15(20)22-4)24-16(23-12)11-8-6-5-7-9-11/h5-9,12-14,16H,10H2,1-4H3
InChIKeyFFRVMBHGPYFJHC-UHFFFAOYSA-N
XLogP2.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate (CID 68992633) is 5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate is COC(=O)C1C2OC(c3ccccc3)OC2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The InChIKey is FFRVMBHGPYFJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-18(2,3)25-17(21)19-10-12-14(13(19)15(20)22-4)24-16(23-12)11-8-6-5-7-9-11/h5-9,12-14,16H,10H2,1-4H3.
What are the key properties of 5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-methyl 2-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate is sourced from PubChem (CID 68992633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).